#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1iuy n ALA 2 N 0.00 -3.72 -3.59 3.04 0.00 -1.26 -5.04 120.51 109.93 1iuy n ALA 2 Ca 0.00 0.49 -0.04 0.00 0.00 0.00 0.00 53.44 53.88 1iuy n ALA 2 Cb 0.00 -1.31 -0.02 0.00 0.00 0.00 0.00 19.45 18.12 1iuy n ALA 2 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1iuy s ALA 3 N -2.37 -2.07 -0.11 0.00 0.00 -1.26 -5.05 121.76 110.90 1iuy s ALA 3 Ca 0.00 1.60 0.19 0.00 0.00 0.00 0.00 51.96 53.75 1iuy s ALA 3 Cb 0.00 -0.11 0.43 0.00 0.00 0.00 0.00 23.12 23.44 1iuy s ALA 3 CO 0.00 -0.59 1.19 0.36 0.00 0.00 0.00 175.76 176.71 1iuy n LYS 4 N -0.09 0.87 -3.82 0.00 0.00 -1.26 -5.05 118.16 108.80 1iuy n LYS 4 Ca 0.00 -2.68 -0.13 0.00 -0.00 0.00 0.00 58.31 55.50 1iuy n LYS 4 Cb 0.58 -0.81 -0.14 0.00 -0.00 0.00 0.00 35.03 34.66 1iuy n LYS 4 CO 0.00 0.00 0.00 -0.65 0.00 0.00 0.00 177.40 176.75 1iuy s GLN 5 N -1.61 0.03 0.00 -1.58 -0.21 -1.26 -5.12 119.66 109.91 1iuy s GLN 5 Ca 0.36 0.12 0.00 0.00 0.02 0.00 0.00 55.36 55.86 1iuy s GLN 5 Cb 0.38 -0.07 0.00 0.00 1.00 0.00 0.00 33.01 34.32 1iuy s GLN 5 CO -0.11 -0.06 0.00 0.41 -2.12 0.00 0.00 175.29 173.40 1iuy n GLY 6 N 3.46 2.81 1.48 3.09 0.00 -1.26 -5.14 105.19 109.63 1iuy n GLY 6 Ca -0.17 -1.99 0.19 0.00 0.00 0.00 0.00 46.02 44.04 1iuy n GLY 6 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1iuy n GLU 7 N -0.19 -3.27 -1.76 1.61 -0.58 -1.26 -4.78 120.64 110.41 1iuy n GLU 7 Ca 0.00 2.51 -0.39 0.00 -0.42 0.00 0.00 57.16 58.87 1iuy n GLU 7 Cb 0.00 -3.87 0.04 0.00 -0.57 0.00 0.00 31.44 27.04 1iuy n GLU 7 CO 0.00 0.00 0.00 0.45 -0.48 0.00 0.00 177.13 177.10 1iuy s SER 8 N -7.31 5.31 0.10 1.62 0.15 -1.26 -4.79 113.70 107.52 1iuy s SER 8 Ca 0.00 2.81 0.00 0.00 0.70 0.00 0.00 55.95 59.46 1iuy s SER 8 Cb 0.00 -2.64 0.00 0.00 -1.71 0.00 0.00 66.02 61.67 1iuy s SER 8 CO 0.00 -1.55 0.00 0.47 1.20 0.00 0.00 173.24 173.36 1iuy n ASP 9 N -0.94 -0.90 -4.78 5.45 8.00 -1.26 -5.15 116.55 116.97 1iuy n ASP 9 Ca 0.10 0.44 -0.36 0.00 0.71 0.00 0.00 54.79 55.68 1iuy n ASP 9 Cb 0.44 1.13 -0.03 0.00 -0.02 0.00 0.00 41.12 42.64 1iuy n ASP 9 CO 0.00 0.00 0.00 -2.16 -0.39 0.00 0.00 177.20 174.65 1iuy s PRO 10 N -1.71 3.95 -0.26 -0.24 0.04 -1.26 -4.98 135.00 130.54 1iuy s PRO 10 Ca 0.00 1.56 0.21 0.00 0.04 0.00 0.00 61.00 62.81 1iuy s PRO 10 Cb 0.00 -2.40 0.49 0.00 0.04 0.00 0.00 34.50 32.63 1iuy s PRO 10 CO 0.00 -0.34 1.19 0.39 0.04 0.00 0.00 177.00 178.28 1iuy n GLU 11 N -0.40 1.59 -4.41 4.56 1.02 -1.26 -5.10 120.64 116.64 1iuy n GLU 11 Ca 0.07 -3.04 -0.34 0.00 -0.02 0.00 0.00 57.16 53.83 1iuy n GLU 11 Cb 0.50 -1.18 -0.11 0.00 -0.02 0.00 0.00 31.44 30.63 1iuy n GLU 11 CO 0.00 0.00 0.00 1.03 1.18 0.00 0.00 177.13 179.34 1iuy s ARG 12 N -2.96 3.16 0.39 3.49 1.81 -1.26 -5.11 118.95 118.47 1iuy s ARG 12 Ca 0.24 -0.46 0.02 0.00 -1.72 0.00 0.00 55.73 53.81 1iuy s ARG 12 Cb 0.34 -2.80 0.02 0.00 -0.45 0.00 0.00 34.95 32.06 1iuy s ARG 12 CO -0.06 0.55 0.20 1.63 -0.68 0.00 0.00 175.30 176.95 1iuy n LYS 13 N 2.59 0.96 0.10 3.54 4.76 -1.26 -5.05 118.16 123.80 1iuy n LYS 13 Ca -0.18 -2.57 0.05 0.00 -2.87 0.00 0.00 58.31 52.75 1iuy n LYS 13 Cb 0.53 0.41 -0.01 0.00 -1.84 0.00 0.00 35.03 34.13 1iuy n LYS 13 CO 0.00 0.00 0.00 0.93 -1.37 0.00 0.00 177.40 176.96 1iuy h GLU 14 N 0.00 0.00 0.00 1.97 5.08 -2.04 -3.39 114.58 116.20 1iuy h GLU 14 Ca -0.27 0.00 -0.11 0.00 -1.00 0.00 0.00 59.36 57.97 1iuy h GLU 14 Cb 0.93 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 30.16 1iuy h GLU 14 CO 0.43 0.21 -1.43 -2.37 -1.00 0.00 0.00 179.01 174.85 1iuy n THR 15 N -2.92 0.43 -1.46 1.13 5.66 -1.26 -5.13 114.28 110.74 1iuy n THR 15 Ca -0.03 -0.19 0.19 0.00 -3.05 0.00 0.00 64.05 60.97 1iuy n THR 15 Cb 0.70 -0.79 -0.06 0.00 -1.55 0.00 0.00 70.33 68.63 1iuy n THR 15 CO 0.00 0.00 0.00 -1.14 -3.05 0.00 0.00 175.07 170.88 1iuy n ARG 16 N -2.58 -3.01 -2.59 1.09 0.63 -1.26 -5.00 116.66 103.93 1iuy n ARG 16 Ca -0.13 2.08 -0.04 0.00 -0.92 0.00 0.00 57.85 58.84 1iuy n ARG 16 Cb 0.66 -3.64 -0.03 0.00 0.45 0.00 0.00 32.46 29.90 1iuy n ARG 16 CO 0.00 0.00 0.00 0.94 -2.51 0.00 0.00 177.63 176.06 1iuy n GLN 17 N -4.29 -4.08 -3.58 -0.14 -0.06 -1.26 -5.02 117.38 98.95 1iuy n GLN 17 Ca -0.01 3.14 -0.29 0.00 -2.00 0.00 0.00 57.00 57.84 1iuy n GLN 17 Cb 0.67 -5.03 -0.12 0.00 -4.06 0.00 0.00 30.24 21.69 1iuy n GLN 17 CO 0.00 0.00 0.00 0.21 -0.20 0.00 0.00 177.06 177.07 1iuy s LYS 18 N -1.00 0.92 -0.10 3.69 2.47 -1.26 -4.95 119.74 119.52 1iuy s LYS 18 Ca -0.18 -1.69 0.03 0.00 -1.56 0.00 0.00 55.97 52.57 1iuy s LYS 18 Cb 0.01 -1.81 -0.24 0.00 -1.46 0.00 0.00 37.83 34.32 1iuy s LYS 18 CO 0.76 -1.19 0.45 0.28 0.16 0.00 0.00 175.35 175.82 1iuy n VAL 19 N 3.76 1.69 -3.64 4.02 0.31 -1.26 -5.04 118.33 118.16 1iuy n VAL 19 Ca 0.11 -0.72 0.00 0.00 -0.01 0.00 0.00 64.34 63.72 1iuy n VAL 19 Cb 0.36 -1.39 -0.01 0.00 -0.91 0.00 0.00 33.84 31.90 1iuy n VAL 19 CO 0.00 0.00 0.00 1.51 -1.32 0.00 0.00 176.83 177.02 1iuy s ASP 20 N -6.57 -0.09 -0.17 4.52 -4.77 -1.26 -5.07 116.67 103.27 1iuy s ASP 20 Ca -0.15 -0.17 0.16 0.00 -3.30 0.00 0.00 52.55 49.09 1iuy s ASP 20 Cb 0.07 0.22 0.36 0.00 -1.09 0.00 0.00 42.92 42.49 1iuy s ASP 20 CO 0.79 -0.41 1.21 -0.67 0.70 0.00 0.00 175.17 176.79 1iuy n ASP 21 N -0.46 0.13 -0.57 2.11 -0.08 -1.26 -4.88 116.55 111.54 1iuy n ASP 21 Ca -0.08 -2.06 0.13 0.00 -1.51 0.00 0.00 54.79 51.27 1iuy n ASP 21 Cb 0.62 0.02 0.31 0.00 2.34 0.00 0.00 41.12 44.42 1iuy n ASP 21 CO 0.00 0.00 0.00 -0.67 0.12 0.00 0.00 177.20 176.65 1iuy n ASP 22 N -0.46 1.89 -0.03 1.67 2.03 -1.26 -4.16 116.55 116.23 1iuy n ASP 22 Ca -0.07 -1.52 -0.04 0.00 0.52 0.00 0.00 54.79 53.67 1iuy n ASP 22 Cb 0.88 0.09 0.17 0.00 -0.72 0.00 0.00 41.12 41.54 1iuy n ASP 22 CO 0.00 0.00 0.00 0.03 -1.92 0.00 0.00 177.20 175.31 1iuy h ARG 23 N 2.80 0.60 0.00 -0.67 2.47 -1.98 0.86 114.38 118.45 1iuy h ARG 23 Ca 0.00 -0.22 -0.16 0.00 -1.26 0.00 0.00 59.98 58.34 1iuy h ARG 23 Cb 0.67 -0.04 -0.02 0.00 -1.65 0.00 0.00 29.97 28.93 1iuy h ARG 23 CO 0.00 0.76 -0.77 0.87 0.56 0.00 0.00 179.97 181.39 1iuy h LYS 24 N 0.54 0.00 0.00 0.04 1.57 -1.99 -3.28 116.57 113.44 1iuy h LYS 24 Ca 0.08 0.00 -0.24 0.00 -1.87 0.00 0.00 60.65 58.62 1iuy h LYS 24 Cb 0.64 0.00 -0.04 0.00 0.08 0.00 0.00 32.23 32.91 1iuy h LYS 24 CO 0.05 0.77 -1.60 0.72 -0.57 0.00 0.00 179.45 178.82 1iuy n HIS 25 N -3.40 0.99 -0.16 -1.35 8.25 -1.08 -3.68 115.22 114.80 1iuy n HIS 25 Ca 0.00 0.35 0.03 0.00 -0.26 0.00 0.00 57.72 57.84 1iuy n HIS 25 Cb 0.81 -1.15 0.32 0.00 1.12 0.00 0.00 29.99 31.08 1iuy n HIS 25 CO 0.00 0.00 0.00 1.49 0.64 0.00 0.00 176.34 178.47 1iuy h GLU 26 N 0.00 0.82 0.09 -0.41 4.57 0.69 0.39 114.58 120.72 1iuy h GLU 26 Ca -0.24 -0.05 -0.26 0.00 -1.18 0.00 0.00 59.36 57.63 1iuy h GLU 26 Cb 1.85 -0.18 0.01 0.00 -0.16 0.00 0.00 28.75 30.26 1iuy h GLU 26 CO 0.07 0.54 -1.14 0.82 -1.18 0.00 0.00 179.01 178.12 1iuy h ILE 27 N 0.84 1.42 -0.46 2.32 2.04 -1.70 -2.79 117.51 119.18 1iuy h ILE 27 Ca 0.25 -2.72 -0.08 0.00 1.00 0.00 0.00 64.86 63.32 1iuy h ILE 27 Cb -0.01 2.71 -0.02 0.00 -0.74 0.00 0.00 36.82 38.76 1iuy h ILE 27 CO -0.06 0.80 -0.02 -0.08 0.00 0.00 0.00 178.15 178.79 1iuy h GLU 28 N 0.17 0.83 -0.19 2.37 4.81 -1.49 -2.91 114.58 118.17 1iuy h GLU 28 Ca -0.13 -0.27 -0.10 0.00 -0.13 0.00 0.00 59.36 58.73 1iuy h GLU 28 Cb 1.82 -0.07 -0.01 0.00 0.63 0.00 0.00 28.75 31.12 1iuy h GLU 28 CO 0.20 0.89 -0.33 0.00 -0.73 0.00 0.00 179.01 179.04 1iuy h ALA 29 N 0.91 1.10 -0.86 2.92 0.00 -1.02 -2.97 119.26 119.34 1iuy h ALA 29 Ca 0.13 -0.37 0.02 0.00 0.00 0.00 0.00 54.91 54.69 1iuy h ALA 29 Cb 0.53 -0.10 -0.05 0.00 0.00 0.00 0.00 17.79 18.17 1iuy h ALA 29 CO 0.03 0.57 0.56 0.00 0.00 0.00 0.00 179.25 180.40 1iuy h ALA 30 N 1.33 1.11 -0.01 0.00 0.00 -1.30 0.39 119.26 120.78 1iuy h ALA 30 Ca 0.04 -0.04 -0.00 0.00 0.00 0.00 0.00 54.91 54.91 1iuy h ALA 30 Cb 0.74 -0.31 -0.00 0.00 0.00 0.00 0.00 17.79 18.21 1iuy h ALA 30 CO 0.06 0.43 0.00 0.82 0.00 0.00 0.00 179.25 180.56 1iuy h ILE 31 N 1.10 1.21 0.00 0.00 2.04 -1.38 -1.87 117.51 118.62 1iuy h ILE 31 Ca 0.33 -0.63 -0.03 0.00 1.00 0.00 0.00 64.86 65.53 1iuy h ILE 31 Cb -0.05 1.62 -0.00 0.00 -0.74 0.00 0.00 36.82 37.66 1iuy h ILE 31 CO -0.10 0.17 -0.13 0.58 0.00 0.00 0.00 178.15 178.67 1iuy h VAL 32 N -0.25 1.02 -0.11 1.67 2.07 -1.37 -0.18 116.25 119.10 1iuy h VAL 32 Ca 0.00 -0.46 -0.07 0.00 0.82 0.00 0.00 66.70 66.99 1iuy h VAL 32 Cb 0.27 1.25 0.00 0.00 -1.52 0.00 0.00 31.29 31.29 1iuy h VAL 32 CO 0.00 0.13 -0.22 -0.09 0.02 0.00 0.00 177.57 177.40 1iuy h ARG 33 N 0.00 0.34 -0.12 1.57 9.65 -0.71 -2.61 114.38 122.51 1iuy h ARG 33 Ca -0.00 -0.22 -0.06 0.00 -1.10 0.00 0.00 59.98 58.60 1iuy h ARG 33 Cb 0.24 0.03 -0.00 0.00 -1.39 0.00 0.00 29.97 28.85 1iuy h ARG 33 CO 0.02 0.82 -0.15 0.82 2.80 0.00 0.00 179.97 184.28 1iuy h ILE 34 N -0.09 1.37 -0.15 1.20 2.04 -1.06 -3.11 117.51 117.71 1iuy h ILE 34 Ca 0.00 -1.36 0.04 0.00 1.00 0.00 0.00 64.86 64.54 1iuy h ILE 34 Cb 0.82 1.99 -0.01 0.00 -0.74 0.00 0.00 36.82 38.88 1iuy h ILE 34 CO 0.05 0.39 0.11 0.24 0.00 0.00 0.00 178.15 178.95 1iuy h MET 35 N -0.10 0.00 0.00 2.37 2.86 -1.13 0.57 114.93 119.50 1iuy h MET 35 Ca 0.01 0.00 -0.01 0.00 -2.06 0.00 0.00 59.70 57.64 1iuy h MET 35 Cb 0.70 0.00 -0.00 0.00 0.06 0.00 0.00 31.60 32.36 1iuy h MET 35 CO 0.04 0.00 -0.05 -0.22 1.06 0.00 0.00 176.91 177.74 1iuy h LYS 36 N 0.00 0.00 0.00 1.72 3.64 -1.38 0.11 116.57 120.65 1iuy h LYS 36 Ca 0.07 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.45 1iuy h LYS 36 Cb 0.30 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.12 1iuy h LYS 36 CO -0.00 0.05 -0.48 0.43 -2.27 0.00 0.00 179.45 177.17 1iuy n SER 37 N -3.34 1.20 0.25 4.20 7.64 -0.05 -4.65 113.62 118.88 1iuy n SER 37 Ca -0.02 0.19 0.09 0.00 1.01 0.00 0.00 58.87 60.15 1iuy n SER 37 Cb 0.20 -0.53 0.65 0.00 -1.01 0.00 0.00 64.21 63.51 1iuy n SER 37 CO 0.00 0.00 0.00 0.03 -3.01 0.00 0.00 175.04 172.06 1iuy h ARG 38 N -0.48 0.00 0.00 1.43 3.08 -1.11 -3.46 114.38 113.85 1iuy h ARG 38 Ca 0.00 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.05 1iuy h ARG 38 Cb 0.48 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.53 1iuy h ARG 38 CO 0.00 0.12 0.00 1.63 -1.07 0.00 0.00 179.97 180.65 1iuy n LYS 39 N -4.04 0.00 -3.37 0.04 4.01 0.37 -4.70 118.16 110.48 1iuy n LYS 39 Ca -0.02 0.00 -0.38 0.00 -0.51 0.00 0.00 58.31 57.40 1iuy n LYS 39 Cb 0.21 0.00 -0.06 0.00 -0.51 0.00 0.00 35.03 34.67 1iuy n LYS 39 CO 0.00 0.00 0.00 0.21 -1.11 0.00 0.00 177.40 176.50 1iuy s LYS 40 N 0.00 4.22 0.07 1.97 2.20 -1.26 -0.70 119.74 126.25 1iuy s LYS 40 Ca 0.00 0.45 -0.16 0.00 -0.36 0.00 0.00 55.97 55.90 1iuy s LYS 40 Cb 0.00 -3.37 0.03 0.00 -1.51 0.00 0.00 37.83 32.98 1iuy s LYS 40 CO 0.00 0.33 0.38 1.41 -0.36 0.00 0.00 175.35 177.11 1iuy s MET 41 N 0.06 0.95 0.50 4.03 1.75 -0.01 -5.00 119.30 121.57 1iuy s MET 41 Ca 0.25 -0.53 0.03 0.00 -1.25 0.00 0.00 55.69 54.19 1iuy s MET 41 Cb -0.16 0.42 0.09 0.00 2.84 0.00 0.00 34.83 38.02 1iuy s MET 41 CO 0.11 -0.34 0.68 0.94 -0.65 0.00 0.00 175.02 175.77 1iuy n GLN 42 N 0.25 0.35 0.08 4.11 7.27 -1.26 0.28 117.38 128.46 1iuy n GLN 42 Ca -0.17 -2.16 -0.12 0.00 0.07 0.00 0.00 57.00 54.61 1iuy n GLN 42 Cb 0.61 -0.36 -0.08 0.00 2.41 0.00 0.00 30.24 32.82 1iuy n GLN 42 CO 0.00 0.00 0.00 1.25 0.07 0.00 0.00 177.06 178.38 1iuy h HIS 43 N -0.28 -0.23 -0.29 3.69 6.17 -1.87 -1.83 115.15 120.51 1iuy h HIS 43 Ca -0.23 -0.01 -0.10 0.00 0.71 0.00 0.00 60.37 60.74 1iuy h HIS 43 Cb 0.92 0.08 -0.01 0.00 2.52 0.00 0.00 27.41 30.92 1iuy h HIS 43 CO 0.00 0.16 -0.22 -0.91 0.71 0.00 0.00 177.93 177.67 1iuy h ASN 44 N -0.73 0.69 0.07 3.26 2.35 -1.97 -1.96 115.58 117.29 1iuy h ASN 44 Ca -0.03 -0.45 0.01 0.00 -0.55 0.00 0.00 56.30 55.29 1iuy h ASN 44 Cb 0.50 -0.19 -0.02 0.00 0.05 0.00 0.00 38.32 38.66 1iuy h ASN 44 CO 0.04 1.00 -0.15 0.58 -1.65 0.00 0.00 177.43 177.25 1iuy h VAL 45 N 0.40 0.65 0.29 2.81 2.07 -1.96 0.72 116.25 121.23 1iuy h VAL 45 Ca 0.05 0.00 -0.01 0.00 0.82 0.00 0.00 66.70 67.56 1iuy h VAL 45 Cb 0.78 0.65 0.00 0.00 -1.52 0.00 0.00 31.29 31.20 1iuy h VAL 45 CO 0.06 0.00 -0.14 0.25 0.02 0.00 0.00 177.57 177.76 1iuy h LEU 46 N -0.28 -0.33 -1.83 2.57 5.85 -1.36 -1.53 115.31 118.39 1iuy h LEU 46 Ca 0.03 -0.00 -0.02 0.00 0.84 0.00 0.00 57.88 58.73 1iuy h LEU 46 Cb 0.31 0.09 -0.00 0.00 0.37 0.00 0.00 40.66 41.42 1iuy h LEU 46 CO -0.10 -0.22 -0.08 0.58 -0.34 0.00 0.00 178.44 178.29 1iuy h VAL 47 N -0.41 1.06 -0.13 1.05 2.07 -1.22 0.43 116.25 119.10 1iuy h VAL 47 Ca -0.04 -0.28 -0.13 0.00 0.82 0.00 0.00 66.70 67.07 1iuy h VAL 47 Cb 0.31 1.14 -0.01 0.00 -1.52 0.00 0.00 31.29 31.21 1iuy h VAL 47 CO 0.07 0.08 -0.49 0.00 0.02 0.00 0.00 177.57 177.25 1iuy h ALA 48 N 1.91 0.93 0.00 1.67 0.00 0.95 -0.77 119.26 123.95 1iuy h ALA 48 Ca 0.00 -0.47 -0.07 0.00 0.00 0.00 0.00 54.91 54.38 1iuy h ALA 48 Cb 0.14 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 17.83 1iuy h ALA 48 CO 0.01 0.66 -0.37 0.93 0.00 0.00 0.00 179.25 180.48 1iuy h GLU 49 N 0.27 0.00 -0.10 0.00 4.39 -0.46 -2.92 114.58 115.76 1iuy h GLU 49 Ca 0.01 0.00 -0.00 0.00 0.34 0.00 0.00 59.36 59.71 1iuy h GLU 49 Cb 0.96 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 29.60 1iuy h GLU 49 CO 0.08 0.92 0.06 0.28 -1.16 0.00 0.00 179.01 179.19 1iuy h VAL 50 N -1.00 1.05 -0.37 3.13 2.07 -1.03 0.60 116.25 120.70 1iuy h VAL 50 Ca -0.10 -0.14 -0.00 0.00 0.82 0.00 0.00 66.70 67.28 1iuy h VAL 50 Cb 1.01 0.96 -0.02 0.00 -1.52 0.00 0.00 31.29 31.73 1iuy h VAL 50 CO -0.06 0.05 0.22 0.74 0.02 0.00 0.00 177.57 178.54 1iuy h THR 51 N 0.11 1.13 -0.02 2.57 2.02 -1.31 -1.21 112.91 116.19 1iuy h THR 51 Ca 0.04 -0.30 -0.11 0.00 0.77 0.00 0.00 66.41 66.80 1iuy h THR 51 Cb 0.03 0.66 -0.01 0.00 -1.74 0.00 0.00 68.15 67.08 1iuy h THR 51 CO -0.01 0.13 -0.51 -0.61 0.37 0.00 0.00 175.52 174.89 1iuy h GLN 52 N 0.48 0.07 0.00 6.66 4.15 -1.35 -1.43 115.11 123.69 1iuy h GLN 52 Ca 0.13 -0.04 -0.10 0.00 0.77 0.00 0.00 58.65 59.41 1iuy h GLN 52 Cb 0.02 0.00 -0.01 0.00 0.21 0.00 0.00 27.48 27.69 1iuy h GLN 52 CO -0.02 0.56 -0.48 1.96 -1.93 0.00 0.00 178.83 178.92 1iuy h GLN 53 N 0.05 0.00 -0.29 1.69 4.20 0.66 -3.11 115.11 118.31 1iuy h GLN 53 Ca -0.00 0.00 -0.18 0.00 0.06 0.00 0.00 58.65 58.53 1iuy h GLN 53 Cb 0.93 0.00 -0.12 0.00 0.30 0.00 0.00 27.48 28.58 1iuy h GLN 53 CO 0.07 0.48 -0.37 1.28 -0.67 0.00 0.00 178.83 179.63 1iuy n LEU 54 N -3.88 3.76 -0.10 1.46 4.77 -0.50 -4.60 117.00 117.92 1iuy n LEU 54 Ca -0.01 -4.03 -0.10 0.00 -0.03 0.00 0.00 56.01 51.83 1iuy n LEU 54 Cb 0.51 -0.55 -0.16 0.00 -2.33 0.00 0.00 43.42 40.90 1iuy n LEU 54 CO 0.40 1.49 -1.15 1.17 -1.33 0.00 0.00 177.39 177.97 1iuy n LYS 55 N -1.04 0.77 0.21 3.23 4.81 -0.56 -3.59 118.16 121.98 1iuy n LYS 55 Ca 0.30 -0.01 0.04 0.00 -0.87 0.00 0.00 58.31 57.77 1iuy n LYS 55 Cb 0.86 -1.51 0.44 0.00 0.02 0.00 0.00 35.03 34.85 1iuy n LYS 55 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57 1iuy h ALA 56 N 0.96 1.57 0.00 3.14 0.00 -1.81 -3.32 119.26 119.80 1iuy h ALA 56 Ca -0.54 -0.23 0.00 0.00 0.00 0.00 0.00 54.91 54.14 1iuy h ALA 56 Cb 2.21 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 19.96 1iuy h ALA 56 CO 0.03 0.32 -0.27 -0.09 0.00 0.00 0.00 179.25 179.24 1iuy h ARG 57 N 0.00 0.00 0.00 0.00 2.43 -1.89 -3.50 114.38 111.42 1iuy h ARG 57 Ca -0.00 0.00 -0.37 0.00 -0.81 0.00 0.00 59.98 58.80 1iuy h ARG 57 Cb 0.46 0.00 -0.10 0.00 -0.42 0.00 0.00 29.97 29.91 1iuy h ARG 57 CO 0.03 0.00 -0.33 1.97 -1.51 0.00 0.00 179.97 180.13 1iuy n PHE 58 N -3.81 -0.86 -3.50 2.20 1.16 -1.24 -5.11 117.46 106.30 1iuy n PHE 58 Ca -0.04 -2.33 -0.42 0.00 -1.87 0.00 0.00 57.45 52.79 1iuy n PHE 58 Cb 0.14 0.31 -0.05 0.00 -1.61 0.00 0.00 39.48 38.27 1iuy n PHE 58 CO 0.00 0.00 0.00 -1.17 -1.87 0.00 0.00 176.76 173.72 1iuy s LEU 59 N 0.00 6.07 0.06 5.98 0.20 -1.26 -3.74 118.68 125.99 1iuy s LEU 59 Ca 0.32 -2.84 -0.17 0.00 0.69 0.00 0.00 54.13 52.12 1iuy s LEU 59 Cb 0.01 -2.05 -0.13 0.00 -0.43 0.00 0.00 46.19 43.59 1iuy s LEU 59 CO 0.23 -0.46 1.34 1.55 -0.29 0.00 0.00 176.35 178.72 1iuy h PRO 60 N 7.34 0.55 -1.85 0.98 0.13 -1.91 -3.50 132.00 133.73 1iuy h PRO 60 Ca 0.06 -0.34 0.00 0.00 -0.87 0.00 0.00 66.00 64.86 1iuy h PRO 60 Cb 0.99 0.03 0.00 0.00 0.13 0.00 0.00 31.00 32.15 1iuy h PRO 60 CO 0.75 0.94 -0.46 0.45 -0.23 0.00 0.00 178.00 179.45 1iuy n SER 61 N -4.33 -4.69 0.15 1.44 2.88 -1.26 -4.40 113.62 103.41 1iuy n SER 61 Ca -0.06 0.68 0.17 0.00 -1.33 0.00 0.00 58.87 58.33 1iuy n SER 61 Cb 0.48 -1.92 0.75 0.00 -0.75 0.00 0.00 64.21 62.77 1iuy n SER 61 CO 0.00 0.00 0.00 -0.65 -1.23 0.00 0.00 175.04 173.16 1iuy h PRO 62 N 0.69 0.00 -1.47 -1.46 0.11 -1.97 -2.57 132.00 125.33 1iuy h PRO 62 Ca 0.00 0.00 0.44 0.00 0.11 0.00 0.00 66.00 66.55 1iuy h PRO 62 Cb 0.09 0.00 -0.09 0.00 0.11 0.00 0.00 31.00 31.11 1iuy h PRO 62 CO 0.00 0.00 1.01 0.28 -0.21 0.00 0.00 178.00 179.08 1iuy h VAL 63 N 0.00 0.19 0.02 3.15 2.07 -2.01 0.30 116.25 119.97 1iuy h VAL 63 Ca 0.12 -0.02 -0.36 0.00 0.82 0.00 0.00 66.70 67.26 1iuy h VAL 63 Cb 0.58 0.12 -0.06 0.00 -1.52 0.00 0.00 31.29 30.41 1iuy h VAL 63 CO -0.00 0.01 -2.25 1.33 0.02 0.00 0.00 177.57 176.68 1iuy n VAL 64 N -4.33 1.51 -0.28 2.57 0.24 -0.97 -4.20 118.33 112.87 1iuy n VAL 64 Ca 0.36 -0.73 -0.05 0.00 -2.04 0.00 0.00 64.34 61.88 1iuy n VAL 64 Cb 1.52 -1.03 0.06 0.00 -1.47 0.00 0.00 33.84 32.92 1iuy n VAL 64 CO 0.00 0.00 0.00 0.40 -2.14 0.00 0.00 176.83 175.09 1iuy h ILE 65 N 0.01 1.22 -0.16 1.34 2.04 -0.63 -0.51 117.51 120.83 1iuy h ILE 65 Ca -0.50 -0.50 0.02 0.00 1.00 0.00 0.00 64.86 64.89 1iuy h ILE 65 Cb 2.07 0.16 -0.02 0.00 -0.74 0.00 0.00 36.82 38.29 1iuy h ILE 65 CO 0.01 0.23 0.00 0.11 0.00 0.00 0.00 178.15 178.50 1iuy h LYS 66 N 1.05 0.05 -0.64 2.37 1.57 -0.78 -0.68 116.57 119.51 1iuy h LYS 66 Ca 0.27 -0.00 -0.07 0.00 -1.87 0.00 0.00 60.65 58.98 1iuy h LYS 66 Cb -0.02 -0.01 -0.03 0.00 0.08 0.00 0.00 32.23 32.25 1iuy h LYS 66 CO -0.05 0.03 0.14 0.87 -0.57 0.00 0.00 179.45 179.88 1iuy h LYS 67 N 0.05 1.04 -0.39 3.15 1.79 -1.67 -2.37 116.57 118.17 1iuy h LYS 67 Ca 0.07 -0.26 0.03 0.00 -2.18 0.00 0.00 60.65 58.32 1iuy h LYS 67 Cb 0.09 -0.13 -0.03 0.00 -1.58 0.00 0.00 32.23 30.57 1iuy h LYS 67 CO -0.12 0.94 0.19 0.00 -1.08 0.00 0.00 179.45 179.38 1iuy h ARG 68 N 0.96 0.37 -0.83 3.15 -0.00 -0.68 -2.19 114.38 115.16 1iuy h ARG 68 Ca 0.20 -0.02 -0.02 0.00 -0.50 0.00 0.00 59.98 59.63 1iuy h ARG 68 Cb 0.38 -0.08 -0.04 0.00 0.00 0.00 0.00 29.97 30.23 1iuy h ARG 68 CO 0.00 0.24 0.43 0.82 0.00 0.00 0.00 179.97 181.47 1iuy h ILE 69 N 0.38 1.25 -0.93 2.04 2.04 -0.98 -2.32 117.51 119.00 1iuy h ILE 69 Ca 0.17 -0.67 0.17 0.00 1.00 0.00 0.00 64.86 65.53 1iuy h ILE 69 Cb 0.09 0.15 -0.08 0.00 -0.74 0.00 0.00 36.82 36.25 1iuy h ILE 69 CO -0.13 0.29 0.59 -0.08 0.00 0.00 0.00 178.15 178.83 1iuy h GLU 70 N 1.18 0.63 0.00 2.37 4.57 -0.86 0.11 114.58 122.57 1iuy h GLU 70 Ca 0.29 -0.04 -0.14 0.00 -1.18 0.00 0.00 59.36 58.29 1iuy h GLU 70 Cb 0.07 -0.14 -0.02 0.00 -0.16 0.00 0.00 28.75 28.50 1iuy h GLU 70 CO -0.04 0.41 -0.66 0.78 -1.18 0.00 0.00 179.01 178.32 1iuy h GLY 71 N 0.65 0.00 1.00 1.92 0.00 -1.23 -3.24 103.07 102.18 1iuy h GLY 71 Ca 0.49 0.00 -0.14 0.00 0.00 0.00 0.00 47.33 47.68 1iuy h GLY 71 CO -0.24 0.00 -0.38 1.41 0.00 0.00 0.00 176.54 177.33 1iuy h LEU 72 N 0.00 0.79 -1.16 3.11 3.38 -0.59 -2.51 115.31 118.33 1iuy h LEU 72 Ca -0.01 -0.51 0.05 0.00 0.09 0.00 0.00 57.88 57.50 1iuy h LEU 72 Cb 1.34 -0.23 -0.05 0.00 0.09 0.00 0.00 40.66 41.81 1iuy h LEU 72 CO 0.09 1.15 0.58 0.40 0.09 0.00 0.00 178.44 180.74 1iuy h ILE 73 N 0.46 1.11 0.00 1.22 2.04 -1.32 0.13 117.51 121.15 1iuy h ILE 73 Ca 0.03 -0.36 -0.05 0.00 1.00 0.00 0.00 64.86 65.48 1iuy h ILE 73 Cb 0.97 -0.04 -0.01 0.00 -0.74 0.00 0.00 36.82 37.01 1iuy h ILE 73 CO 0.09 0.19 -0.23 -0.08 0.00 0.00 0.00 178.15 178.13 1iuy h GLU 74 N 1.06 0.00 -0.68 2.37 4.22 -1.57 -2.97 114.58 117.01 1iuy h GLU 74 Ca 0.37 0.00 0.00 0.00 0.08 0.00 0.00 59.36 59.81 1iuy h GLU 74 Cb 0.11 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.36 1iuy h GLU 74 CO -0.12 0.23 0.00 0.54 -2.18 0.00 0.00 179.01 177.47 1iuy n ARG 75 N -3.27 3.20 -1.83 1.92 1.74 -0.23 -4.88 116.66 113.31 1iuy n ARG 75 Ca 0.01 -1.94 -0.18 0.00 -0.77 0.00 0.00 57.85 54.97 1iuy n ARG 75 Cb 0.50 -1.86 -0.05 0.00 -1.02 0.00 0.00 32.46 30.02 1iuy n ARG 75 CO 0.00 0.00 0.00 -1.91 -1.52 0.00 0.00 177.63 174.20 1iuy n GLU 76 N 0.50 -1.34 -0.09 5.56 2.13 -1.06 -4.88 120.64 121.45 1iuy n GLU 76 Ca 0.17 1.06 -0.17 0.00 0.66 0.00 0.00 57.16 58.88 1iuy n GLU 76 Cb 0.76 -5.42 -0.09 0.00 0.27 0.00 0.00 31.44 26.96 1iuy n GLU 76 CO 0.00 0.00 0.00 1.88 -0.41 0.00 0.00 177.13 178.60 1iuy h TYR 77 N 0.00 0.00 -1.05 4.31 -1.99 -1.03 -3.36 116.97 113.85 1iuy h TYR 77 Ca -0.40 0.00 -0.65 0.00 2.00 0.00 0.00 58.73 59.68 1iuy h TYR 77 Cb 1.24 0.00 -0.13 0.00 2.00 0.00 0.00 36.73 39.85 1iuy h TYR 77 CO 0.51 1.06 -0.55 -0.51 -0.00 0.00 0.00 178.16 178.66 1iuy s LEU 78 N -7.98 2.63 0.02 3.88 1.43 -1.16 -2.66 118.68 114.84 1iuy s LEU 78 Ca -0.24 -1.48 -0.28 0.00 -1.03 0.00 0.00 54.13 51.09 1iuy s LEU 78 Cb 0.05 -0.86 0.10 0.00 0.03 0.00 0.00 46.19 45.50 1iuy s LEU 78 CO 0.48 -0.65 0.92 0.00 0.23 0.00 0.00 176.35 177.34 1iuy s ALA 79 N -2.78 -1.81 0.38 4.21 0.00 -0.70 -4.18 121.76 116.88 1iuy s ALA 79 Ca 0.22 0.84 -0.07 0.00 0.00 0.00 0.00 51.96 52.95 1iuy s ALA 79 Cb 0.06 0.44 -0.05 0.00 0.00 0.00 0.00 23.12 23.57 1iuy s ALA 79 CO 0.12 -0.77 0.69 1.03 0.00 0.00 0.00 175.76 176.83 1iuy s ARG 80 N -3.12 3.68 0.33 0.00 0.52 -1.26 0.96 118.95 120.07 1iuy s ARG 80 Ca 0.07 0.24 -0.13 0.00 -0.52 0.00 0.00 55.73 55.38 1iuy s ARG 80 Cb -0.01 -2.49 -0.08 0.00 0.52 0.00 0.00 34.95 32.89 1iuy s ARG 80 CO -0.06 0.03 0.72 0.95 0.02 0.00 0.00 175.30 176.96 1iuy s THR 81 N -2.33 4.74 0.28 0.02 -4.23 -0.61 -4.83 115.64 108.68 1iuy s THR 81 Ca 0.48 0.80 0.19 0.00 -1.18 0.00 0.00 61.69 61.97 1iuy s THR 81 Cb -0.10 -3.64 0.15 0.00 1.34 0.00 0.00 72.50 70.25 1iuy s THR 81 CO 0.33 -0.26 1.83 1.55 -0.54 0.00 0.00 174.62 177.53 1iuy h PRO 82 N 2.03 0.00 0.02 3.99 0.13 -1.98 -3.33 132.00 132.86 1iuy h PRO 82 Ca -0.48 0.00 -0.00 0.00 -0.87 0.00 0.00 66.00 64.65 1iuy h PRO 82 Cb 1.18 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.31 1iuy h PRO 82 CO 0.65 0.33 -0.01 0.93 -0.23 0.00 0.00 178.00 179.67 1iuy h GLU 83 N 0.00 -0.02 -6.09 0.86 5.08 -1.98 -3.47 114.58 108.95 1iuy h GLU 83 Ca -0.00 0.00 -0.52 0.00 -1.00 0.00 0.00 59.36 57.84 1iuy h GLU 83 Cb 0.72 0.01 -0.04 0.00 0.50 0.00 0.00 28.75 29.93 1iuy h GLU 83 CO 0.04 -0.02 -0.38 -0.51 -1.00 0.00 0.00 179.01 177.15 1iuy s ASP 84 N -2.72 4.86 -0.02 1.42 1.11 -1.25 -5.05 116.67 115.02 1iuy s ASP 84 Ca -0.00 -0.90 0.17 0.00 0.18 0.00 0.00 52.55 52.00 1iuy s ASP 84 Cb 0.00 -0.36 -0.25 0.00 1.07 0.00 0.00 42.92 43.38 1iuy s ASP 84 CO 0.01 -0.73 0.40 0.54 1.18 0.00 0.00 175.17 176.57 1iuy n ARG 85 N -1.55 0.65 -1.12 8.23 5.12 -1.26 -3.80 116.66 122.92 1iuy n ARG 85 Ca 0.02 -0.13 -0.26 0.00 -1.93 0.00 0.00 57.85 55.55 1iuy n ARG 85 Cb 0.63 -1.38 0.08 0.00 -1.16 0.00 0.00 32.46 30.63 1iuy n ARG 85 CO 0.00 0.00 0.00 1.17 -1.93 0.00 0.00 177.63 176.87 1iuy n LYS 86 N -1.99 2.27 -3.69 5.56 3.00 -1.26 -4.84 118.16 117.20 1iuy n LYS 86 Ca -0.02 -2.56 -0.18 0.00 -0.00 0.00 0.00 58.31 55.55 1iuy n LYS 86 Cb 0.41 -2.01 -0.17 0.00 0.00 0.00 0.00 35.03 33.27 1iuy n LYS 86 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.40 177.48 1iuy s VAL 87 N -3.57 -0.14 0.27 3.15 1.01 -1.26 -2.46 120.40 117.39 1iuy s VAL 87 Ca 0.50 0.35 0.05 0.00 0.00 0.00 0.00 61.98 62.88 1iuy s VAL 87 Cb 0.40 -0.19 -0.02 0.00 0.00 0.00 0.00 36.38 36.56 1iuy s VAL 87 CO 0.01 0.14 0.39 -0.31 0.00 0.00 0.00 175.10 175.34 1iuy s TYR 88 N 1.92 3.36 0.14 5.22 2.02 0.14 -1.57 117.35 128.59 1iuy s TYR 88 Ca 0.01 -0.06 -0.02 0.00 -0.37 0.00 0.00 57.07 56.62 1iuy s TYR 88 Cb -0.12 -1.69 -0.03 0.00 -0.40 0.00 0.00 41.96 39.72 1iuy s TYR 88 CO -0.04 0.32 0.09 0.95 -1.57 0.00 0.00 175.55 175.30 1iuy s THR 89 N -2.04 0.10 -0.35 -0.71 -4.23 0.27 -0.83 115.64 107.85 1iuy s THR 89 Ca 0.37 -1.82 -0.10 0.00 -1.18 0.00 0.00 61.69 58.96 1iuy s THR 89 Cb -0.09 -2.00 0.02 0.00 1.34 0.00 0.00 72.50 71.76 1iuy s THR 89 CO 0.30 -0.44 0.17 -0.47 -0.54 0.00 0.00 174.62 173.63 1iuy s TYR 90 N -4.03 3.22 -0.27 3.99 5.04 0.12 -1.72 117.35 123.70 1iuy s TYR 90 Ca 0.23 -0.94 0.09 0.00 -2.44 0.00 0.00 57.07 54.01 1iuy s TYR 90 Cb 0.07 -2.38 0.47 0.00 0.35 0.00 0.00 41.96 40.47 1iuy s TYR 90 CO 0.01 -0.61 1.36 1.33 -1.34 0.00 0.00 175.55 176.31 1iuy n VAL 91 N 4.95 2.44 0.14 3.14 0.24 -1.09 -4.92 118.33 123.24 1iuy n VAL 91 Ca -0.13 -3.04 0.02 0.00 -2.04 0.00 0.00 64.34 59.15 1iuy n VAL 91 Cb 0.47 -0.34 0.01 0.00 -1.47 0.00 0.00 33.84 32.51 1iuy n VAL 91 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69